CID 489534

5h-pyrimido[4,5-b][1,5]benzodiazepin-5-one, 11-ethyl-6,11-dihydro-6-methyl-2-phenyl-

Structural Information

Molecular Formula
C20H18N4O
SMILES
CCN1C2=CC=CC=C2N(C(=O)C3=CN=C(N=C31)C4=CC=CC=C4)C
InChI
InChI=1S/C20H18N4O/c1-3-24-17-12-8-7-11-16(17)23(2)20(25)15-13-21-18(22-19(15)24)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3
InChIKey
WWUDNOWLZQFKFX-UHFFFAOYSA-N
Compound name
11-ethyl-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.14807 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 183.4
[M+Na]+ 353.13729 193.5
[M-H]- 329.14079 188.2
[M+NH4]+ 348.18189 193.6
[M+K]+ 369.11123 190.3
[M+H-H2O]+ 313.14533 171.9
[M+HCOO]- 375.14627 198.3
[M+CH3COO]- 389.16192 192.8
[M+Na-2H]- 351.12274 188.9
[M]+ 330.14752 182.1
[M]- 330.14862 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.